1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 746952
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H29N3O2/c23-15-18-14-22(13-17(18)12-21-10-2-1-3-11-21)19(24)5-4-16-6-8-20-9-7-16/h6-9,17-18,23H,1-5,10-15H2/t17-,18-/m1/s1
• InChIKey: NTRROZLOQWZEFS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.066467
• LogD (pH = 7.4): -1.5377417
• Log P: 0.38291186
• 摩尔折射率: 95.4381 cm^3
• 极化性: 37.105675 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6